p-Thiocresol - ≥98% , CAS No.106-45-6

CAS: 106-45-6 Cat. No.: T109389 Molecular Weight: 124.2 Beilstein Registry Number: 605761 EC Number: 203-399-1 PubChem CID: 7811

GRADE & PURITY ≥98%

Synonyms

P-THIOCRESOL [MI] | AI3-09056 | NSC2227 | NSC-2227 | (4-methyl)thiophenol | Toluene, 4-mercapto- | 4-Methylthiophenol | 4-methyl-thiophenol | 4-methylthio-phenol | NSC 2227 | STR00880 | 4-methyl-1-thiophenol | InChI=1/C7H8S/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H |

Storage

Room temperature,Argon charged

Shipped In

FedEx DG Service

Overview

p-Thiocresol is a para substituted benzenethiol.
A benzenethiol.

Specifications

Synonyms

P-THIOCRESOL [MI] | AI3-09056 | NSC2227 | NSC-2227 | (4-methyl)thiophenol | Toluene, 4-mercapto- | 4-Methylthiophenol | 4-methyl-thiophenol | 4-methylthio-phenol | NSC 2227 | STR00880 | 4-methyl-1-thiophenol | InChI=1/C7H8S/c1-6-2-4-7(8)5-3-6/h2-5, 8H, 1H |

Specifications & Purity

≥98%

Storage

Room temperature, Argon charged

Shipped In

FedEx DG Service

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504751467
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504751467
• Canonical Smiles: CC1=CC=C(C=C1)S
• IUPAC Name: 4-methylbenzenethiol
• InChIKey: WLHCBQAPPJAULW-UHFFFAOYSA-N
• INCHI: 1S/C7H8S/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3
• Isomeric SMILES: CC1=CC=C(C=C1)S
• WGK Germany: 3
• RTECS: XT8925000
• PubChem CID: 7811
• UN Number: 2811
• Molecular Weight: 124.2
• Beilstein: 605761
• Reaxy-Rn: 605761

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Thiophenols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Thiophenols
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiophenols
• Alternative Parents: Toluenes Thiols Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Thiophenol - Toluene - Monocyclic benzene moiety - Arylthiol - Hydrocarbon derivative - Organosulfur compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as thiophenols. These are compounds containing a thiophenol ring, which a phenol derivative obtained by replacing the oxygen atom from the hydroxyl group (attached to the benzene) by a sulfur atom.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

CTSB Tchem Cathepsin B (3822 Activities)

Discover Target: CTSB

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

TPMT Tchem Thiopurine S-methyltransferase (45 Activities)

Discover Target: TPMT

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in alcohol. Insoluble in water.
• Sensitivity: Air Sensitive；Hygroscopic
• Flash Point(°F): 154.4 °F
• Flash Point(°C): 68℃
• Boil Point(°C): 195°C
• Melt Point(°C): 40-44°C
• Molecular Weight: 124.210 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 124.035 Da
• Monoisotopic Mass: 124.035 Da
• Topological Polar Surface Area: 1.000 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 62.800
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

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